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CHEMBLOCK-ZINC04720673

 MMsINC code: MMs00573114
Type: Neutral
Formula: C19H19NO5
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C19H19NO5/c21-18(9-6-13-4-2-1-3-5-13)20-15(11-19(22)23)14-7-8-16-17(10-14)25-12-24-16/h1-5,7-8,10,15H,6,9,11-12H2,(H,20,21)(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -3.07516  SlogP: 2.77557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625615  Sterimol/B1: 3.46573  Sterimol/B2: 3.81629  Sterimol/B3: 3.96701
  Sterimol/B4: 8.168  Sterimol/L: 17.6546 
 
 Surface and Volume Properties
  Accessible surface: 606.329  Positive charged surface: 380.34  Negative charged surface: 225.989  Volume: 321.75
  Hydrophobic surface: 432.336  Hydrophilic surface: 173.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00573115
CHEMBLOCK-ZINC04720673